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4,5-Dibromo-2-Thiophenecarboxylic Acid
CAS: 6324-10-3 | C5H2Br2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6324-10-3
Molecular Formula:
C5H2Br2O2S
Molecular Mass:
285.94 g/mol
Names and Synonyms:
4,5-Dibromo-2-Thiophenecarboxylic Acid
2-Thiophenecarboxylic acid, 4,5-dibromo-
4,5-Dibromo-2-thiophenecarboxylic acid
2,3-Dibromo-5-thiophenecarboxylic acid
NSC 30091
Identifiers:
SMILES:
O=C(O)c1cc(Br)c(Br)s1
InChI:
InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)
Key Properties
Melting Point
227-228 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.94 g/mol | CAS Common Chemistry |
| 285.94399999999996 g/mol | RDKit | |
| 283.81422450400004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC(Br)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=USFXRYVNRUMABJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | 4,5-Dibromo-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9713000000000003 | RDKit |
| Molar Refractivity | 46.6783 | RDKit |
